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Title: Poisson-Boltzmann Theory with Non-Linear Ion Correlations

Abstract

The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems in a mean-field manner without considering the correlations between ions. A modified theory including ion correlation effect while retaining the simplicity of the original PB theory is desired. Although recent theoretical efforts successfully incorporate ion correlations into the PB equation as the self-energy, the results deviate significantly from our molecular dynamics (MD) simulation results due to the linear form of the self-energy. We herein reinterpret the self-energy term from a physics point of view, on the basis of which we present a new way for incorporating ion correlations into the original PB equation by utilizing the Green’s function with a non-linear form of the self-energy. Justified by our MD simulation results, our modified PB theory with non-linear ion correlations surpasses linearly formed modified PB theories.

Authors:
 [1]; ORCiD logo [2];  [3]
  1. UNIVERSITY PROGRAMS
  2. BATTELLE (PACIFIC NW LAB)
  3. VISITORS
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1566752
Report Number(s):
PNNL-SA-137901
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physics: Condensed Matter
Additional Journal Information:
Journal Volume: 31; Journal Issue: 35
Country of Publication:
United States
Language:
English

Citation Formats

Su, Mao, Xu, Zhijie, and Wang, Yanting. Poisson-Boltzmann Theory with Non-Linear Ion Correlations. United States: N. p., 2019. Web. doi:10.1088/1361-648X/ab24a9.
Su, Mao, Xu, Zhijie, & Wang, Yanting. Poisson-Boltzmann Theory with Non-Linear Ion Correlations. United States. doi:10.1088/1361-648X/ab24a9.
Su, Mao, Xu, Zhijie, and Wang, Yanting. Wed . "Poisson-Boltzmann Theory with Non-Linear Ion Correlations". United States. doi:10.1088/1361-648X/ab24a9.
@article{osti_1566752,
title = {Poisson-Boltzmann Theory with Non-Linear Ion Correlations},
author = {Su, Mao and Xu, Zhijie and Wang, Yanting},
abstractNote = {The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems in a mean-field manner without considering the correlations between ions. A modified theory including ion correlation effect while retaining the simplicity of the original PB theory is desired. Although recent theoretical efforts successfully incorporate ion correlations into the PB equation as the self-energy, the results deviate significantly from our molecular dynamics (MD) simulation results due to the linear form of the self-energy. We herein reinterpret the self-energy term from a physics point of view, on the basis of which we present a new way for incorporating ion correlations into the original PB equation by utilizing the Green’s function with a non-linear form of the self-energy. Justified by our MD simulation results, our modified PB theory with non-linear ion correlations surpasses linearly formed modified PB theories.},
doi = {10.1088/1361-648X/ab24a9},
journal = {Journal of Physics: Condensed Matter},
number = 35,
volume = 31,
place = {United States},
year = {2019},
month = {9}
}